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Mannioside F
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | C1[C@@H](C([C@H]2[C@](C1)([C@]1([C@](CC2)([C@@]2(C(=CC1)[C@H](CC2)[C@H](C)[C@@H](C/C=C(/CO[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)\C)O)C)C)C)C)(C)C)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O |
|---|---|
| InChI | InChI=1S/C43H72O13/c1-22(21-53-37-35(51)33(49)31(47)27(19-44)54-37)9-10-26(46)23(2)24-11-15-40(5)25(24)12-17-43(8)41(6)16-14-30(39(3,4)29(41)13-18-42(40,43)7)56-38-36(52)34(50)32(48)28(20-45)55-38/h9,12,23-24,26-38,44-52H,10-11,13-21H2,1-8H3/b22-9+/t23-,24+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38-,40-,41-,42+,43-/m0/s1 |
| InChIKey | IAQIUPMRORCZSP-ZTVUTGMSSA-N |
| Formula | C43H72O13 |
| HBA | 13 |
| HBD | 9 |
| MW | 797.04 |
| Rotatable Bonds | 11 |
| TPSA | 218.99 |
| LogP | 2.32 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 796.5 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera mannii | Araliaceae | Plantae | 2043144 |
Showing of synonyms
Mannioside F
No compound-protein relationship available.
SMILES: O1CCCCC1OCC=CCCCC2CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 797.04 g/mol
SMILES: O1CCCCC1OCC=CCCCC2CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 797.04 g/mol
SMILES: C1CCC(C1=2)C3C(CC2)C4C(CC3)CC(CC4)OC5CCCCO5
Level: 1
Mol. Weight: 797.04 g/mol
SMILES: C1CCC(C1=2)C3C(CC2)C4C(CC3)CCCC4
Level: 0
Mol. Weight: 797.04 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 797.04 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 17.48
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3044.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.02
- Plasma Protein Binding
- 111.13
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.62
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -73.82
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.24
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.55
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -5526074.8
- Rat (Acute)
- 3.94
- Rat (Chronic Oral)
- 4.03
- Fathead Minnow
- 6982.05
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 618604.86
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.02
- Log(P)
- 2.86
- Log S
- -3.53
- Log(Vapor Pressure)
- -20227.66
- Melting Point
- 216.24
- pKa Acid
- -93.36
- pKa Basic
- 7.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.7790 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7664 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 5 | 0.7597 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7496 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7496 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7332 |